Cas no 887582-56-1 (1,2,4-Benzenetriol,5-(aminomethyl)-)
887582-56-1 structure
Product Name:1,2,4-Benzenetriol,5-(aminomethyl)-
CAS No:887582-56-1
MF:C7H9NO3
MW:155.151262044907
CID:713331
Update Time:2024-01-31
1,2,4-Benzenetriol,5-(aminomethyl)- Chemical and Physical Properties
Names and Identifiers
-
- 1,2,4-Benzenetriol,5-(aminomethyl)-
- 2,4,5-Trihydroxybenzylamine
- 5-(aminomethyl)benzene-1,2,4-triol
-
- MDL： MFCD07786715
- Inchi： 1S/C7H9NO3/c8-3-4-1-6(10)7(11)2-5(4)9/h1-2,9-11H,3,8H2
- InChI Key： BHUFLVAXHNGAPA-UHFFFAOYSA-N
- SMILES： NCC1=CC(O)=C(O)C=C1O
Computed Properties
- Exact Mass: 155.058
- Monoisotopic Mass: 155.058
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 4
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 11
- Rotatable Bond Count: 1
- Complexity: 131
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Surface Charge: 0
- Tautomer Count: 16
- XLogP3: 0.3
- Topological Polar Surface Area: 86.7A^2
1,2,4-Benzenetriol,5-(aminomethyl)- Related Literature
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Domenico Lombardo,Gianmarco Munaò,Pietro Calandra,Luigi Pasqua,Maria Teresa Caccamo Phys. Chem. Chem. Phys., 2019,21, 11983-11991
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Shintaro Takata,Yoshihiro Miura Phys. Chem. Chem. Phys., 2014,16, 24784-24789
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Xiaoming Liu,Zachary D. Hood,Wangda Li,Donovan N. Leonard,Arumugam Manthiram,Miaofang Chi J. Mater. Chem. A, 2021,9, 2111-2119
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Shun-Ze Zhan,Mian Li,Xiao-Ping Zhou,Dan Li,Seik Weng Ng RSC Adv., 2011,1, 1457-1459
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